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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 04:28:00 UTC

Update Date

2021-08-27 04:28:00 UTC

HMDB ID

HMDB0242141

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eicosanedioic acid

Description

Eicosanedioic acid, also known as 1,20-icosanedioate or eicosa-1,20-dioate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Eicosanedioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0242141
     RDKit          3D
Eicosanedioic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.5853    1.1861   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7583    1.4604   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6592    2.4673   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0737    0.7883    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.2702    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    0.2022   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.9459   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -1.5417    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.5823    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.0247    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -1.1091    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -0.6228   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.3126    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.8364   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.2876   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -1.0926    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -0.2839    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.3757    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.6532    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -0.0409    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    0.8887   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    1.4164   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    1.9585   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610    1.3076   -2.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    3.1810    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370    1.5365    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8866    0.2884    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -0.6405    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -1.1655   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498    0.5205   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    1.0745   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.7459   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.6239   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -2.0343    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -2.3685   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.2827    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.1160    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.5786   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.6492    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -1.8078   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -1.6840    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -1.5227   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -0.0638   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.0684    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.2286    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.5795    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    1.3003   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.1543   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.9506   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -1.6167    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -1.9002    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -1.0061    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    0.4444    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    1.0848    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.9635    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.2767   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -1.3090    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    0.4914    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.8915   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.7058   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    0.3300   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574    0.6528   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
M  END


  Mrv1533004251509532D          

 24 23  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242141

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
JJOJFIHJIRWASH-UHFFFAOYSA-N

> <FORMULA>
C20H38O4

> <MOLECULAR_WEIGHT>
342.52

> <EXACT_MASS>
342.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96611263976462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosanedioic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.714615672666666

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.15299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242141
     RDKit          3D
Eicosanedioic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.5853    1.1861   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7583    1.4604   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6592    2.4673   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0737    0.7883    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.2702    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    0.2022   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.9459   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -1.5417    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.5823    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.0247    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -1.1091    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -0.6228   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.3126    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.8364   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.2876   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -1.0926    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -0.2839    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.3757    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.6532    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -0.0409    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    0.8887   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    1.4164   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    1.9585   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610    1.3076   -2.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    3.1810    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370    1.5365    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8866    0.2884    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -0.6405    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -1.1655   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498    0.5205   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    1.0745   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.7459   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.6239   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -2.0343    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -2.3685   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.2827    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.1160    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.5786   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.6492    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -1.8078   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -1.6840    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -1.5227   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -0.0638   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.0684    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.2286    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.5795    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    1.3003   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.1543   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.9506   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -1.6167    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -1.9002    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -1.0061    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    0.4444    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    1.0848    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.9635    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.2767   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -1.3090    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    0.4914    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.8915   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.7058   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    0.3300   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574    0.6528   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      18.123  12.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.456  14.313   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0242141
HETATM    1  O1  UNL     1      -8.585   1.186  -1.744  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.758   1.460  -0.530  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.659   2.467  -0.231  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.074   0.788   0.568  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.096  -0.270   0.201  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.956   0.202  -0.656  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.026  -0.946  -0.947  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.441  -1.542   0.310  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.636  -0.582   1.118  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.421  -0.025   0.419  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.455  -1.109   0.023  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.211  -0.623  -0.661  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.536   0.313   0.249  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.821   0.836  -0.358  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.786  -0.288  -0.687  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.184  -1.093   0.523  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.866  -0.284   1.577  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.145   0.376   1.142  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.139  -0.653   0.719  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.456  -0.041   0.283  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.316   0.889  -0.899  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.666   1.416  -1.184  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.406   1.959  -0.326  1.00  0.00           O  
HETATM   24  O4  UNL     1       9.161   1.308  -2.484  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.480   3.181   0.494  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.637   1.537   1.256  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.887   0.288   1.181  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.652  -0.640   1.157  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.609  -1.165  -0.224  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.350   0.521  -1.645  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.470   1.075  -0.207  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.578  -1.746  -1.474  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.221  -0.624  -1.600  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.187  -2.034   0.968  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.773  -2.369  -0.015  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.239   0.283   1.479  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.292  -1.116   2.020  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.671   0.579  -0.463  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.917   0.649   1.146  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.948  -1.808  -0.716  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.136  -1.684   0.938  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.398  -1.523  -0.925  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.436  -0.064  -1.597  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.680  -0.068   1.266  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.125   1.229   0.349  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.261   1.579   0.305  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.559   1.300  -1.324  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.676   0.154  -1.152  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.288  -0.951  -1.418  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.278  -1.617   0.915  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.855  -1.900   0.190  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.138  -1.006   2.404  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.187   0.444   2.072  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.901   1.085   0.312  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.521   0.963   2.025  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.726  -1.277  -0.089  1.00  0.00           H  
HETATM   57  H33 UNL     1       6.374  -1.309   1.582  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.970   0.491   1.105  1.00  0.00           H  
HETATM   59  H35 UNL     1       8.114  -0.891  -0.021  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.606   1.706  -0.646  1.00  0.00           H  
HETATM   61  H37 UNL     1       6.958   0.330  -1.765  1.00  0.00           H  
HETATM   62  H38 UNL     1       9.957   0.653  -2.569  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   23   24
CONECT   24   62
END

HMDB0242141
     RDKit          3D
Eicosanedioic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.5853    1.1861   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7583    1.4604   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6592    2.4673   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0737    0.7883    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -0.2702    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    0.2022   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.9459   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -1.5417    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.5823    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.0247    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -1.1091    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -0.6228   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.3126    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.8364   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.2876   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -1.0926    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -0.2839    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.3757    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.6532    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -0.0409    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    0.8887   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    1.4164   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    1.9585   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610    1.3076   -2.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    3.1810    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370    1.5365    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8866    0.2884    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -0.6405    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -1.1655   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498    0.5205   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    1.0745   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.7459   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.6239   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -2.0343    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -2.3685   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.2827    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.1160    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.5786   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.6492    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -1.8078   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -1.6840    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -1.5227   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -0.0638   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.0684    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.2286    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.5795    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    1.3003   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.1543   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.9506   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -1.6167    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -1.9002    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -1.0061    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    0.4444    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    1.0848    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.9635    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.2767   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -1.3090    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    0.4914    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.8915   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.7058   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    0.3300   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574    0.6528   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,18-Octadecanedicarboxylic acid	ChEBI
1,20-Icosanedioic acid	ChEBI
Eicosa-1,20-dioic acid	ChEBI
Octadecane-1,18-dicarboxylic acid	ChEBI
1,18-Octadecanedicarboxylate	Generator
1,20-Icosanedioate	Generator
Eicosa-1,20-dioate	Generator
Octadecane-1,18-dicarboxylate	Generator
Eicosanedioate	Generator
Icosanedioate	HMDB
Eicosanedioic acid	ChEBI

Chemical Formula

C₂₀H₃₈O₄

Average Molecular Weight

342.52

Monoisotopic Molecular Weight

342.277009704

IUPAC Name

icosanedioic acid

Traditional Name

eicosanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)

InChI Key

JJOJFIHJIRWASH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:73728 )
Dicarboxylic acids (LMFA01170035 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.79	ALOGPS
logP	6.71	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	97.15 m³·mol⁻¹	ChemAxon
Polarizability	43.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.812	30932474
DeepCCS	[M-H]-	175.249	30932474
DeepCCS	[M-2H]-	210.597	30932474
DeepCCS	[M+Na]+	185.578	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eicosanedioic acid	OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O	3991.3	Standard polar	33892256
Eicosanedioic acid	OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O	2504.6	Standard non polar	33892256
Eicosanedioic acid	OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O	2726.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eicosanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-1970000000-5fd725d6b5edf7d7a576	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eicosanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosanedioic acid 10V, Positive-QTOF	splash10-004l-1229000000-3bdeafc71366f11ea275	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosanedioic acid 20V, Positive-QTOF	splash10-056r-6479000000-2a16b9ef9f1b9cbb5d37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosanedioic acid 40V, Positive-QTOF	splash10-05o1-9100000000-e334d264f3235c6a5b5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosanedioic acid 10V, Negative-QTOF	splash10-0006-0009000000-888e2544cae435c9f019	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosanedioic acid 20V, Negative-QTOF	splash10-00di-0019000000-506ac646450ab652b304	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosanedioic acid 40V, Negative-QTOF	splash10-0abc-9243000000-8ce2e6a2a76b2fcceede	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75502

PDB ID

Not Available

ChEBI ID

73728

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Eicosanedioic acid (HMDB0242141)

MOL for HMDB0242141 (Eicosanedioic acid)

3D MOL for HMDB0242141 (Eicosanedioic acid)

3D SDF for HMDB0242141 (Eicosanedioic acid)

3D-SDF for HMDB0242141 (Eicosanedioic acid)

PDB for HMDB0242141 (Eicosanedioic acid)

3D PDB for HMDB0242141 (Eicosanedioic acid)

SMILES for HMDB0242141 (Eicosanedioic acid)

INCHI for HMDB0242141 (Eicosanedioic acid)

Structure for HMDB0242141 (Eicosanedioic acid)

3D Structure for HMDB0242141 (Eicosanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra